A theoretical model for tellurite-sulfates Na2_2Cu5_5(TeO3_3)(SO4_4)3_3(OH)4_4 and K2_2Cu5_5(TeO3_3)(SO4_4)3_3(OH)4_4

A theoretical model for two new tellurite-sulfates, namely Na$_2$Cu$_5$(TeO$_3$)(SO$_4$)$_3$(OH)$_4$ and K$_2$Cu$_5$(TeO$_3$)(SO$_4$)$_3$ (OH)$_4$ is determined to be compatible with ab-initio calculations. The results obtained in this work show that some previous speculations in the literature about the couplings are correct, obtaining a model with a mixture of ferromagnetic and antiferromagnetic couplings. We use a combination of numerical techniques to study the magnetic properties of the model. Our numerical calculations based on the density-matrix renormalization group method reveal that the system presents Ising-like magnetization plateaux at rational values of the saturation magnetization.Comment: 7 pages, 8 figure

Comparative study of the phase stability in SrTaO2N

Recently, ferroelectric behavior was observed in compressed SrTaO2N thin films epitaxially grown on SrTiO3 substrates. Piezoresponse force microscopy measurements revealed small domains (101–102 nm) that exhibited classical ferroelectricity, a behavior not previously observed in perovskite oxynitrides. The surrounding matrix region exhibited relaxor ferroelectric-like behavior. Bulk SrTaO2N samples do not show ferroelectricity, thus suggesting that the origin of it may be related with the strain induced by the substrate. Ab-initio calculations reported that the small domains and the surrounding matrix had trans-type and a cis-type anion arrangements, respectively, but do not describe the experimentally observed equilibrium phase, nor the strain dependent polarization. In this work, we present high accurate all-electron first-principles calculations on the different possible local structures that can explain the ferroelectric-like properties of the strained material. The determined local structure and oxygen/nitrogen ordering has been related with polarization and epitaxial strain. The potential energies and polarization as functions of the in-plane lattice constant are reported